4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid

C18H16BrNO4S2 — CID 66907444

IUPAC4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid
SMILESCCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H16BrNO4S2/c1-2-11-20(17-16(19)14-5-3-4-6-15(14)25-17)26(23,24)13-9-7-12(8-10-13)18(21)22/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyOQXUVCKPVBBDSB-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.97
Rot. Bonds6

About 4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid

4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid (PubChem CID 66907444) has the molecular formula C18H16BrNO4S2 and a molecular weight of 454.37 g/mol. Its IUPAC name is 4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid
PubChem CID66907444
Molecular FormulaC18H16BrNO4S2
Molecular Weight454.37 g/mol
Exact Mass452.97
IUPAC Name4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid
SMILESCCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H16BrNO4S2/c1-2-11-20(17-16(19)14-5-3-4-6-15(14)25-17)26(23,24)13-9-7-12(8-10-13)18(21)22/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyOQXUVCKPVBBDSB-UHFFFAOYSA-N
XLogP4.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid
CID 66906908
4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid
CID 66907374
N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 66907122
N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide
CID 91010360
4-amino-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907339
N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide
CID 76641653
methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate
CID 66907336
N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 66907283
N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 66906844
N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 66907960
4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907092
4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66906969

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid?
The IUPAC name of 4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid (CID 66907444) is 4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid is CCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid?
The InChIKey is OQXUVCKPVBBDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4S2/c1-2-11-20(17-16(19)14-5-3-4-6-15(14)25-17)26(23,24)13-9-7-12(8-10-13)18(21)22/h3-10H,2,11H2,1H3,(H,21,22).
What are the key properties of 4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid?
4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid has a molecular weight of 454.37 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid is sourced from PubChem (CID 66907444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).